15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile

C78H64N4O16S2 — CID 177452876

About 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile

15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile (PubChem CID 177452876) has the molecular formula C78H64N4O16S2 and a molecular weight of 1377.52 g/mol. Its IUPAC name is 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile.

Molecular Properties

• Compound Name: 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile
• PubChem CID: 177452876
• Molecular Formula: C78H64N4O16S2
• Molecular Weight: 1377.52 g/mol
• Exact Mass: 1376.38
• IUPAC Name: 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile
• SMILES: N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc3c(cc12)OCCOCCOc1c2cccc1Cc1cccc4c1OCCOCCOc1cc5c(C#N)c(-c6nc7ccccc7s6)c(=O)oc5cc1OCCOCCOc1c(cccc1C2)Cc1cccc(c1OCCOCCO3)C4
• InChI: InChI=1S/C78H64N4O16S2/c79-45-57-55-41-63-65(43-61(55)97-77(83)69(57)75-81-59-17-1-3-19-67(59)99-75)91-31-23-87-27-35-95-73-51-13-7-15-53(73)40-54-16-8-14-52-38-49-11-5-9-47(71(49)93-33-25-85-21-29-89-63)37-48-10-6-12-50(39-51)72(48)94-34-26-86-22-30-90-64-42-56-58(46-80)70(76-82-60-18-2-4-20-68(60)100-76)78(84)98-62(56)44-66(64)92-32-24-88-28-36-96-74(52)54/h1-20,41-44H,21-40H2
• InChIKey: HJRFEXBTBIVCLT-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 244.54 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.52
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile?

The IUPAC name of 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile (CID 177452876) is 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile.

What is the SMILES notation for 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile?

The canonical SMILES for 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile is N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc3c(cc12)OCCOCCOc1c2cccc1Cc1cccc4c1OCCOCCOc1cc5c(C#N)c(-c6nc7ccccc7s6)c(=O)oc5cc1OCCOCCOc1c(cccc1C2)Cc1cccc(c1OCCOCCO3)C4.

What is the InChIKey of 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile?

The InChIKey is HJRFEXBTBIVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64N4O16S2/c79-45-57-55-41-63-65(43-61(55)97-77(83)69(57)75-81-59-17-1-3-19-67(59)99-75)91-31-23-87-27-35-95-73-51-13-7-15-53(73)40-54-16-8-14-52-38-49-11-5-9-47(71(49)93-33-25-85-21-29-89-63)37-48-10-6-12-50(39-51)72(48)94-34-26-86-22-30-90-64-42-56-58(46-80)70(76-82-60-18-2-4-20-68(60)100-76)78(84)98-62(56)44-66(64)92-32-24-88-28-36-96-74(52)54/h1-20,41-44H,21-40H2.

What are the key properties of 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile?

15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile has a molecular weight of 1377.52 g/mol, XLogP of 13.40, 2 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 15,52-bis(1,3-benzothiazol-2-yl)-14,51-dioxo-3,6,9,13,20,23,26,40,43,46,50,57,60,63-tetradecaoxaundecacyclo[36.36.1.128,65.02,71.010,19.012,17.027,32.034,39.047,56.049,54.064,69]hexaheptaconta-1(74),2(71),10(19),11,15,17,27,29,31,34(39),35,37,47(56),48,52,54,64,66,68,72-icosaene-16,53-dicarbonitrile is sourced from PubChem (CID 177452876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).